Crystallography Open Database

Information card for entry 1556389

Preview

Coordinates	1556389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H56
Calculated formula	C32 H56
SMILES	[C@@]12(C(=C(C3(C(=C([C@]1(C23CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC
Title of publication	Synthesis of semibullvalene derivatives via Co2(CO)8-mediated cyclodimerization of 1,4-dilithio-1,3-butadienes
Authors of publication	Zhang, Shaoguang; Zhan, Ming; Wang, Qifeng; Wang, Chao; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	2
Pages of publication	130
a	35.265 ± 0.007 Å
b	19.026 ± 0.004 Å
c	21.174 ± 0.004 Å
α	90°
β	122.27 ± 0.03°
γ	90°
Cell volume	12012 ± 6 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1197
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244430 (current)	2019-11-28	cif/ Adding structures of 1556388, 1556389, 1556390, 1556391, 1556392 via cif-deposit CGI script.	1556389.cif